3,3-bis(4-hydroxy-3,5-diiodophenyl)-3H-2,1λ6-benzoxathiole-1,1-dione

• ChemBase ID: 145065
• Molecular Formular: C19H10I4O5S
• Molecular Mass: 857.96258
• Monoisotopic Mass: 857.64278642
• SMILES: c1ccc2c(c1)C(OS2(=O)=O)(c1cc(c(c(c1)I)O)I)c1cc(c(c(c1)I)O)I
• Canonical SMILES: Oc1c(I)cc(cc1I)C1(OS(=O)(=O)c2c1cccc2)c1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
• InChIKey: RXNYILISXGUYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxy-3,5-diiodophenyl)-3H-2,1λ^6-benzoxathiole-1,1-dione
• IUPAC Traditional name: 3,3-bis(4-hydroxy-3,5-diiodophenyl)-2,1λ^6-benzoxathiole-1,1-dione
• Synonyms: 3′,3′′,5′,5′′-Tetraiodophenolsulfonephthalein; Iodophenol Blue; 3,3',5,5'-Tetraiodophenolsulfonephthalein; 3,3',5,5',-四碘苯酚砜基酚酞

Database IDs

• CAS Number: 4430-24-4
• EC Number: 224-621-3
• MDL Number: MFCD00010405
• Beilstein Number: 366159
• PubChem SID: 162239275; 24853844
• PubChem CID: 78158

CALCULATED PROPERTIES

• Acid pKa: 6.9061847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.8077197
• LogD (pH = 7.4): 7.01866
• Log P: 7.82447
• Molar Refractivity: 147.5668 cm^3
• Polarizability: 58.138947 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 229 °C (dec.)(lit.); ca 229°C dec.
• Absorption Wavelength: λmax 433 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C19H10I4O5S

DETAILS

Sigma Aldrich - 230979

Packaging
5 g in glass bottle